Inorganic Solid Phases

[Cu2+3Gd3+3-OH)63-SH)(SO4)(H2O)3] (HCu3GdS[SO4][OH]6[H2O]3) Crystal Structure

General Information

  • Phase Label(s): HCu3GdS[SO4][OH]6[H2O]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP76
  • Space Group: 19
  • Phase Prototype: HCu3GdS[SO4][OH]6[H2O]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, sulfate, sulfide, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement on F2; 190 variables; 2315 reflections; I > 2σ(I), R = 0.0247; wR = 0.0592
  • Sample Detail(s): sample prepared from Gd[NO3]3[H2O]6, CuCl2[H2O]6, 2,2'-disulfanediyldibenzoic acid, tryethylamine, chemical analysis; 1.99 wt.% H, 10.19 wt.% S, single crystal (determination of cell parameters), single crystal, 0.082×0.312×0.480 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: HCu3GdS[SO4][OH]6[H2O]3
  • Alphabetic Formula: Cu3GdH[H2O]3[OH]6S[SO4]
  • Published Formula: [Cu2+3Gd3+3-OH)63-SH)(SO4)(H2O)3]
  • Refined Formula: Cu3GdH13O13S2
  • Wyckoff Sequence: 19,a19
  • Z Formula Units: 4
  • Density: ρ = 3.55 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1926662

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

    Citation copied